5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H26F6N6O2 — CID 166846487

IUPAC5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C30H26F6N6O2/c31-19-3-6-24(33)22(13-19)25-14-20(32)16-41(25)26-9-12-42-27(39-26)23(15-37-42)28(43)38-21-4-1-17(2-5-21)18-7-10-40(11-8-18)29(44)30(34,35)36/h1-6,9,12-13,15,18,20,25H,7-8,10-11,14,16H2,(H,38,43)/t20-,25+/m0/s1
InChIKeyIOZXFWYWZPRWLP-NBGIEHNGSA-N
MW616.57 g/mol
LogP5.82
Rot. Bonds5

About 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 166846487) has the molecular formula C30H26F6N6O2 and a molecular weight of 616.57 g/mol. Its IUPAC name is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID166846487
Molecular FormulaC30H26F6N6O2
Molecular Weight616.57 g/mol
Exact Mass616.20
IUPAC Name5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C30H26F6N6O2/c31-19-3-6-24(33)22(13-19)25-14-20(32)16-41(25)26-9-12-42-27(39-26)23(15-37-42)28(43)38-21-4-1-17(2-5-21)18-7-10-40(11-8-18)29(44)30(34,35)36/h1-6,9,12-13,15,18,20,25H,7-8,10-11,14,16H2,(H,38,43)/t20-,25+/m0/s1
InChIKeyIOZXFWYWZPRWLP-NBGIEHNGSA-N
XLogP5.82
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 166846487) is 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(C2CCN(C(=O)C(F)(F)F)CC2)cc1)c1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IOZXFWYWZPRWLP-NBGIEHNGSA-N. The full InChI is InChI=1S/C30H26F6N6O2/c31-19-3-6-24(33)22(13-19)25-14-20(32)16-41(25)26-9-12-42-27(39-26)23(15-37-42)28(43)38-21-4-1-17(2-5-21)18-7-10-40(11-8-18)29(44)30(34,35)36/h1-6,9,12-13,15,18,20,25H,7-8,10-11,14,16H2,(H,38,43)/t20-,25+/m0/s1.
What are the key properties of 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 616.57 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 166846487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).